(2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide

C22H26Cl2N6O2 — CID 118711048

IUPAC(2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)C(c1cc(Cl)cc(Cl)c1)N(C)C)C(=O)NCc1ccnc(C#N)n1
InChIInChI=1S/C22H26Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-10,13,19-20H,5,12H2,1-4H3,(H,27,31)(H,29,32)/t13-,19-,20?/m0/s1
InChIKeyRSGATHUEAGHBQV-NXAXYOPQSA-N
MW477.40 g/mol
LogP3.11
Rot. Bonds9

About (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide

(2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide (PubChem CID 118711048) has the molecular formula C22H26Cl2N6O2 and a molecular weight of 477.40 g/mol. Its IUPAC name is (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide
PubChem CID118711048
Molecular FormulaC22H26Cl2N6O2
Molecular Weight477.40 g/mol
Exact Mass476.15
IUPAC Name(2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)C(c1cc(Cl)cc(Cl)c1)N(C)C)C(=O)NCc1ccnc(C#N)n1
InChIInChI=1S/C22H26Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-10,13,19-20H,5,12H2,1-4H3,(H,27,31)(H,29,32)/t13-,19-,20?/m0/s1
InChIKeyRSGATHUEAGHBQV-NXAXYOPQSA-N
XLogP3.11
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide (CID 118711048) is (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)C(c1cc(Cl)cc(Cl)c1)N(C)C)C(=O)NCc1ccnc(C#N)n1.
What is the InChIKey of (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide?
The InChIKey is RSGATHUEAGHBQV-NXAXYOPQSA-N. The full InChI is InChI=1S/C22H26Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-10,13,19-20H,5,12H2,1-4H3,(H,27,31)(H,29,32)/t13-,19-,20?/m0/s1.
What are the key properties of (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide?
(2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide has a molecular weight of 477.40 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide is sourced from PubChem (CID 118711048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).